Spektraris NMR
rotungenic acid
Common Name: rotungenic acid
Synonyms: rotungenic acid
CAS Registry Number:
InChI: InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22+,23-,25+,26-,27-,28-,29-,30+/m1/s1
InChIKey: InChIKey=YLHQFGOOMKJFLP-VNUPIYKRSA-N
Formula: C30H48O5
Molecular Weight: 488.700258
Exact Mass: 488.350175
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Nakatani M., Miyazaki Y., Iwashita T., Naoki H., Hase T. Phytochemistry (1989) 28, 1479
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (CH2) | 33.1 |
| 2 (CH2) | 25.2 |
| 3 (CH) | 70.6 |
| 4 (C) | 42.7 |
| 5 (CH) | 49.5 |
| 6 (CH2) | 18.7 |
| 7 (CH2) | 32.9 |
| 8 (C) | 40 |
| 9 (CH) | 47.1 |
| 10 (C) | 36.8 |
| 11 (CH2) | 23.7 |
| 12 (CH) | 129.1 |
| 13 (C) | 137.9 |
| 14 (C) | 41.1 |
| 15 (CH2) | 28.2 |
| 16 (CH2) | 25.5 |
| 17 (C) | 47.9 |
| 18 (CH) | 53.2 |
| 19 (C) | 73.1 |
| 20 (CH) | 41.1 |
| 21 (CH2) | 26 |
| 22 (CH2) | 37.4 |
| 23 (CH3) | 21.6 |
| 24 (CH2) | 65.5 |
| 25 (CH3) | 15.6 |
| 26 (CH3) | 16.5 |
| 27 (CH3) | 24.6 |
| 28 (C) | 178.2 |
| 29 (CH3) | 27.4 |
| 30 (CH3) | 16.1 |
